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Triphenylbismuth
CAS: 603-33-8 | C18H15Bi
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
603-33-8
Molecular Formula:
C18H15Bi
Molecular Mass:
440.30 g/mol
Names and Synonyms:
Triphenylbismuth
Bismuthine, triphenyl-
Triphenylbismuthine
Triphenylbismuth
NSC 465
TPB
Identifiers:
SMILES:
[Bi].[c]1ccccc1.[c]1ccccc1.[c]1ccccc1
InChI:
InChI=1S/3C6H5.Bi/c3*1-2-4-6-5-3-1;/h3*1-5H;
Key Properties
Boiling Point
242 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
77.6 °C
CAS Common Chemistry
Density
1.59 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.30 g/mol | CAS Common Chemistry |
| 440.2980000000001 g/mol | RDKit | |
| 440.09777418000004 g/mol | RDKit | |
| Density | 1.59 g/cm³ | CAS Common Chemistry |
| 1.585 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 242 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)[Bi](C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/3C6H5.Bi/c3*1-2-4-6-5-3-1;/h3*1-5H; | CAS Common Chemistry |
| InChI Key | InChIKey=ZHXAZZQXWJJBHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77.6 °C | CAS Common Chemistry |
| Name | Triphenylbismuth | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.079570000000003 | RDKit |
| Molar Refractivity | 81.58800000000005 | RDKit |
